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Molecule
2-(Methylthio)Acetonitrile
CAS: 35120-10-6 · C3H5NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35120-10-6
- Molecular Formula
- C3H5NS
- Molecular Mass
- 87.15 g/mol
Identifiers
CAS Registry Number
35120-10-6
SMILES
CSCC#N
InChI Key
ZRIGDBVSVFSVLL-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3
Names and Synonyms
- 2-(Methylthio)Acetonitrile Synonym
- Acetonitrile, 2-(methylthio)- Synonym
- Acetonitrile, (methylthio)- Synonym
- 2-(Methylthio)acetonitrile Synonym
- (Methylthio)acetonitrile Synonym
- Cyanomethyl methyl sulfide Synonym
- NSC 207831 Synonym
- 2-(Methylsulfanyl)acetonitrile Synonym
- 2-Methylsulfanylacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 87.15 g/mol | CAS Common Chemistry |
| 87.147 g/mol | RDKit | |
| 87.14 g/mol | chempirical lib | |
| Canonical SMILES | N#CCSC | CAS Common Chemistry |
| InChI | InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRIGDBVSVFSVLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Methylthio)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 0.87298 | RDKit |
| 0.873 | RDKit | |
| Molar Refractivity | 23.994999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 87.01427016 g/mol | RDKit |
| Boiling Point | 74.5 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 87.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5NS.
